GENERAL INFO

Title: /DMSO/SP Zn-L-Az_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320767
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H17BrN10OZn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000 Å
Dielectric Constant (EPSL) 46.70000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1232.11823226
COSMO surface volume: 2707.76754479

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -226.844543 eV
Kinetic Energy 299.087103 eV
Coulomb (Steric+OrbInt) Energy -70.305054 eV
XC Energy -371.474460 eV
Solvation -2.180667 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -371.717615 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000007634925
Orthogonalized Fragments: 0.00249141807319
SCF: 0.00390118442419

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-0.50712169 8.68225167 2.66949642 9.083375

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.59488590 77.74125344 9.97168320 107.22517247 42.97239585 26.36971344

Timing

Factor
Cpu 685.40294300
System 5.77585600
Elapsed 691.41253781

Input file



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